Information card for entry 4069950

Structure parameters

• Formula: C50 H43 Cl P2 Ru
• Calculated formula: C50 H43 Cl P2 Ru
• SMILES: [Ru]1234(Cl)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[c]5([cH]4[cH]3[cH]2[cH]15)C/C=C/c1ccccc1
• Title of publication: Synthesis of Monosubstituted Cyclopentadienyl Ruthenium Complexes from the Reactions of 6-Substituted Fulvenes with RuHCl(PPh3)3
• Authors of publication: Tse, Sunny Kai San; Guo, Tongxun; Sung, Herman Ho-Yung; Williams, Ian Duncan; Lin, Zhenyang; Jia, Guochen
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 18
• Pages of publication: 5529
• a: 15.2938 ± 0.0017 Å
• b: 23.07 ± 0.003 Å
• c: 11.2784 ± 0.0012 Å
• α: 90°
• β: 97.272 ± 0.002°
• γ: 90°
• Cell volume: 3947.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1226
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No